[CPMD-list] I cant use ODIIS NO_RESET

cdy2000 at vip.sina.com cdy2000 at vip.sina.com
Sun May 11 15:18:15 CEST 2003


Hello, all CPMDer!
 
My CPMD 3.7 programme is upgraded from 3.5, this is a part of my inputfile:

&CPMD
  ODIIS  NO_RESET
  OPTIMIZE GEOMETRY XYZ
  ISOLATED MOLECULE
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  0  
  CELL
  25.0000  0.7170  0.6561  0  0  0
  CUTOFF
  12.5
&END

when I run cpmd.x, the info is
 
PGFIO/stdio: No such file or directory
PGFIO-F-/list-directed write/unit=6/error code returned by host stdio -2.
 File name = stdout    formatted, sequential access  record = 4
 In source file ./control.f, at line number 1952

I want to know why? Are there some syntax wrong in my input file, or no some origin file in my CPMD programme?

Thanks for any help

Sincerely Cao Dayong 
 
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